Ki Summary

Reaction Details

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Target

Integrin alpha-V/beta-6

Ligand

BDBM528292

Substrate/Competitor

n/a

Meas. Tech.

Binding Assay

IC50

<50.0±n/a nM

Citation

Cha, J; Munoz, M; Reilly, M; Cooper, N; Leftheris, K; Morgans, Jr., DJ; Hom, T; Zheng, Y Substituted amino acids as integrin inhibitors US Patent US11180494 Publication Date 11/23/2021

More Info.:

Get all data from this article, Assay Method

Integrin alpha-V/beta-6

Name:

Integrin alpha-V/beta-6

Synonyms:

ITGAV/ITGB6 | Integrin alpha-V/beta-3 | Integrin alpha-v/beata-6 | Integrin alphaVbeta6 | Integrin beta-6/Vitronectin receptor alpha

Type:

Enzyme

Mol. Mass.:

n/a

Description:

n/a

Components:

This complex has 2 components.

Component 1

Name:

Integrin alpha-V

Synonyms:

Type:

PROTEIN

Mol. Mass.:

116024.92

Organism:

Homo sapiens (Human)

Description:

ChEMBL_582336

Residue:

1048

Sequence:

MAFPPRRRLRLGPRGLPLLLSGLLLPLCRAFNLDVDSPAEYSGPEGSYFGFAVDFFVPSA
SSRMFLLVGAPKANTTQPGIVEGGQVLKCDWSSTRRCQPIEFDATGNRDYAKDDPLEFKS
HQWFGASVRSKQDKILACAPLYHWRTEMKQEREPVGTCFLQDGTKTVEYAPCRSQDIDAD
GQGFCQGGFSIDFTKADRVLLGGPGSFYWQGQLISDQVAEIVSKYDPNVYSIKYNNQLAT
RTAQAIFDDSYLGYSVAVGDFNGDGIDDFVSGVPRAARTLGMVYIYDGKNMSSLYNFTGE
QMAAYFGFSVAATDINGDDYADVFIGAPLFMDRGSDGKLQEVGQVSVSLQRASGDFQTTK
LNGFEVFARFGSAIAPLGDLDQDGFNDIAIAAPYGGEDKKGIVYIFNGRSTGLNAVPSQI
LEGQWAARSMPPSFGYSMKGATDIDKNGYPDLIVGAFGVDRAILYRARPVITVNAGLEVY
PSILNQDNKTCSLPGTALKVSCFNVRFCLKADGKGVLPRKLNFQVELLLDKLKQKGAIRR
ALFLYSRSPSHSKNMTISRGGLMQCEELIAYLRDESEFRDKLTPITIFMEYRLDYRTAAD
TTGLQPILNQFTPANISRQAHILLDCGEDNVCKPKLEVSVDSDQKKIYIGDDNPLTLIVK
AQNQGEGAYEAELIVSIPLQADFIGVVRNNEALARLSCAFKTENQTRQVVCDLGNPMKAG
TQLLAGLRFSVHQQSEMDTSVKFDLQIQSSNLFDKVSPVVSHKVDLAVLAAVEIRGVSSP
DHVFLPIPNWEHKENPETEEDVGPVVQHIYELRNNGPSSFSKAMLHLQWPYKYNNNTLLY
ILHYDIDGPMNCTSDMEINPLRIKISSLQTTEKNDTVAGQGERDHLITKRDLALSEGDIH
TLGCGVAQCLKIVCQVGRLDRGKSAILYVKSLLWTETFMNKENQNHSYSLKSSASFNVIE
FPYKNLPIEDITNSTLVTTNVTWGIQPAPMPVPVWVIILAVLAGLLLLAVLVFVMYRMGF
FKRVRPPQEEQEREQLQPHENGEGNSET

Component 2

Name:

Integrin beta-6

Synonyms:

ITB6_HUMAN | ITGB6

Type:

PROTEIN

Mol. Mass.:

85919.61

Organism:

Homo sapiens (Human)

Description:

EBI_10916

Residue:

788

Sequence:

MGIELLCLFFLFLGRNDHVQGGCALGGAETCEDCLLIGPQCAWCAQENFTHPSGVGERCD
TPANLLAKGCQLNFIENPVSQVEILKNKPLSVGRQKNSSDIVQIAPQSLILKLRPGGAQT
LQVHVRQTEDYPVDLYYLMDLSASMDDDLNTIKELGSRLSKEMSKLTSNFRLGFGSFVEK
PVSPFVKTTPEEIANPCSSIPYFCLPTFGFKHILPLTNDAERFNEIVKNQKISANIDTPE
GGFDAIMQAAVCKEKIGWRNDSLHLLVFVSDADSHFGMDSKLAGIVIPNDGLCHLDSKNE
YSMSTVLEYPTIGQLIDKLVQNNVLLIFAVTQEQVHLYENYAKLIPGATVGLLQKDSGNI
LQLIISAYEELRSEVELEVLGDTEGLNLSFTAICNNGTLFQHQKKCSHMKVGDTASFSVT
VNIPHCERRSRHIIIKPVGLGDALELLVSPECNCDCQKEVEVNSSKCHHGNGSFQCGVCA
CHPGHMGPRCECGEDMLSTDSCKEAPDHPSCSGRGDCYCGQCICHLSPYGNIYGPYCQCD
NFSCVRHKGLLCGGNGDCDCGECVCRSGWTGEYCNCTTSTDSCVSEDGVLCSGRGDCVCG
KCVCTNPGASGPTCERCPTCGDPCNSKRSCIECHLSAAGQAREECVDKCKLAGATISEEE
DFSKDGSVSCSLQGENECLITFLITTDNEGKTIIHSINEKDCPKPPNIPMIMLGVSLAIL
LIGVVLLCIWKLLVSFHDRKEVAKFEAERSKAKWQTGTNPLYRGSTSTFKNVTYKHREKQ
KVDLSTDC

BDBM528292

n/a

Name

BDBM528292

Synonyms:

US11180494, Example 161

Type

Small organic molecule

Emp. Form.

C25H35F2N3O4

Mol. Mass.

479.5599

SMILES

OC(=O)C(CCO[C@H]1C[C@H](CCc2ccc3CCCNc3n2)C1)NC(=O)C1CCCC(F)(F)C1 |r,w:3.25,wU:9.9,wD:7.6,(-6.94,-3.59,;-5.61,-2.82,;-4.28,-3.59,;-5.61,-1.28,;-4.28,-.51,;-2.94,-1.28,;-1.61,-.51,;-.28,-1.28,;.12,-2.76,;1.61,-2.37,;2.94,-3.14,;4.28,-2.37,;5.61,-3.14,;5.61,-4.68,;6.94,-5.45,;8.28,-4.68,;9.61,-5.45,;10.95,-4.68,;10.95,-3.14,;9.61,-2.37,;8.28,-3.14,;6.94,-2.37,;1.21,-.88,;-6.94,-.51,;-6.94,1.03,;-5.61,1.8,;-8.28,1.8,;-9.61,1.03,;-10.95,1.8,;-10.95,3.34,;-9.61,4.11,;-10.38,5.45,;-8.84,5.45,;-8.28,3.34,)|

Structure